CID 70199405

Hsp-117

Structural Information

Molecular Formula
C23H30N2O
SMILES
CC(C)C1=CC2=C(C(=C1)CN[C@H]3CCCN[C@H]3C4=CC=CC=C4)OCC2
InChI
InChI=1S/C23H30N2O/c1-16(2)19-13-18-10-12-26-23(18)20(14-19)15-25-21-9-6-11-24-22(21)17-7-4-3-5-8-17/h3-5,7-8,13-14,16,21-22,24-25H,6,9-12,15H2,1-2H3/t21-,22-/m0/s1
InChIKey
AESKGNAICHGTKF-VXKWHMMOSA-N
Compound name
(2S,3S)-2-phenyl-N-[(5-propan-2-yl-2,3-dihydro-1-benzofuran-7-yl)methyl]piperidin-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

52
Patents

350.2358 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.243076 187.1
[M+Na]+ 373.225018 189.5
[M-H]- 349.228524 194.1
[M+NH4]+ 368.269623 198.6
[M+K]+ 389.198958 184.1
[M+H-H2O]+ 333.233060 177.6
[M+HCOO]- 395.234001 201.0
[M+CH3COO]- 409.249651 194.9
[M+Na-2H]- 371.210466 186.3
[M]+ 350.23525142 181.0
[M]- 350.23634858 181.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe